GENERAL INFO
| Title: | DPR2_low_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319369 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Curti, Mariano |
| Formula: | C59H71N9O9 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3459.33610840 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3459.3361084 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -26.5378 | 0.8755 | -6.0232 | 27.2268 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -489.4487 | -392.0947 | -414.1953 | 42.6050 | -18.0856 | 15.5108 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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